Zhao Mingming, Wu Limei, Gong Kun, Gu Weimin, Wei Peiqing, Jiang Kejian, Liu Dongzhi, Zhou Xueqin
School of Chemical Engineering and Technology, Tianjin University, Tianjin, P. R. China.
Key Laboratory of Green Printing, Institute of Chemistry, CAS, Beijing, P. R. China.
Small. 2026 Feb 26:e72953. doi: 10.1002/smll.72953.
Nickel oxide (NiO) is a promising hole-transport material widely used in inverted perovskite solar cells (PSCs) due to its high carrier mobility and good transparency. However, light-induced degradation of the NiOperovskite heterojunction remains the main factor limiting the long-term operational lifetime of these solar cells. In this study, a traditional p-type organic dye (TPA-CN), commonly used in p-type NiO dye-sensitized solar cells, is employed as self-assembled monolayer (SAM) molecules for interface modification between NiO and perovskite in inverted PSCs. In TPA-CN, carboxyl anchoring groups passivate Ni defects on NiO and enhance hole extraction, while the cyano group passivates undercoordinated Pb in the buried perovskite layer, lowering trap density. Furthermore, TPA-CN functions as an interfacial bridge, boosting charge transfer from the perovskite to NiO, which improves both the performance and stability of perovskite solar cells (PSCs). As a result, TPA-CN-modified devices achieve a peak power conversion efficiency (PCE) of 25.54%, compared to 21.80% for unmodified control devices. Notably, unencapsulated devices maintain 89.2% of their initial PCE after 1800 h under ambient conditions (ISOS-D-1) and 95.3% after 500 h of continuous 1-sun illumination. This research presents an effective molecular design approach for developing high-performance inverted PSCs using charge-selective materials.
氧化镍（NiO）是一种很有前景的空穴传输材料，因其具有高载流子迁移率和良好的透明度而被广泛应用于倒置钙钛矿太阳能电池（PSC）中。然而，NiO-钙钛矿异质结的光致降解仍然是限制这些太阳能电池长期运行寿命的主要因素。在本研究中，一种常用于p型NiO染料敏化太阳能电池的传统p型有机染料（TPA-CN）被用作自组装单分子层（SAM）分子，用于倒置PSC中NiO与钙钛矿之间的界面修饰。在TPA-CN中，羧基锚定基团钝化NiO上的Ni缺陷并增强空穴提取，而氰基钝化掩埋钙钛矿层中配位不足的Pb，降低陷阱密度。此外，TPA-CN起到界面桥的作用，促进电荷从钙钛矿转移到NiO，从而提高了钙钛矿太阳能电池（PSC）的性能和稳定性。结果，TPA-CN修饰的器件实现了25.54%的峰值功率转换效率（PCE），而未修饰的对照器件为21.80%。值得注意的是，未封装的器件在环境条件下（ISOS-D-1）1800小时后保持其初始PCE的89.2%，在连续1个太阳光照500小时后保持95.3%。本研究提出了一种有效的分子设计方法，用于使用电荷选择性材料开发高性能倒置PSC。
